4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

C17H19ClF4N6O3S — CID 58039531

IUPAC4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCS(=O)(=O)N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C17H19ClF4N6O3S/c1-32(29,30)28-6-4-10(5-7-28)23-14-25-15(24-11-2-3-13(19)12(18)8-11)27-16(26-14)31-9-17(20,21)22/h2-3,8,10H,4-7,9H2,1H3,(H2,23,24,25,26,27)
InChIKeyXVZOQCJNAGFVDD-UHFFFAOYSA-N
MW498.89 g/mol
LogP3.18
Rot. Bonds7

About 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 58039531) has the molecular formula C17H19ClF4N6O3S and a molecular weight of 498.89 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
PubChem CID58039531
Molecular FormulaC17H19ClF4N6O3S
Molecular Weight498.89 g/mol
Exact Mass498.09
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCS(=O)(=O)N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C17H19ClF4N6O3S/c1-32(29,30)28-6-4-10(5-7-28)23-14-25-15(24-11-2-3-13(19)12(18)8-11)27-16(26-14)31-9-17(20,21)22/h2-3,8,10H,4-7,9H2,1H3,(H2,23,24,25,26,27)
InChIKeyXVZOQCJNAGFVDD-UHFFFAOYSA-N
XLogP3.18
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.89
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(3-chlorophenyl)-2-N,2-N-diethyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine
CID 129285968
CID 129304807
CID 129304807
4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-propyl-1,3,5-triazine-2,4-diamine
CID 44198554
4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(3,3,3-trifluoropropyl)-1,3,5-triazine-2,4-diamine
CID 44198812
2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 58039303
4-N-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroethoxy)-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine
CID 58039433
4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 58039481
6-ethoxy-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
CID 58039501
1-[3-[[4-(3-Chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrrolidin-1-yl]ethanone
CID 58039550
N-(3,4-Difluoro-phenyl)-6-ethoxy-N'-[1-(4-fluoro-benzenesulfonyl)-piperidin-4-yl]-[1,3,5]triazine-2,4-diamine
CID 58039611
4-N-(3-chloro-4-fluorophenyl)-6-ethoxy-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
CID 58039622
4-N-(3-chloro-4-fluorophenyl)-2-N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 58039624

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (CID 58039531) is 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is CS(=O)(=O)N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)CC1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is XVZOQCJNAGFVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF4N6O3S/c1-32(29,30)28-6-4-10(5-7-28)23-14-25-15(24-11-2-3-13(19)12(18)8-11)27-16(26-14)31-9-17(20,21)22/h2-3,8,10H,4-7,9H2,1H3,(H2,23,24,25,26,27).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 498.89 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58039531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).